NP-MRD: Showing NP-Card for 12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B (NP0042408)

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Record Information

Version

2.0

Created at

2021-06-21 00:04:50 UTC

Updated at

2021-06-30 00:17:28 UTC

NP-MRD ID

NP0042408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B

Provided By

JEOL Database JEOL Logo

Description

12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B is found in Melia toosendan. 12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B was first documented in 2013 (Su, S., et al.). Based on a literature review very few articles have been published on 2alpha-(3-Furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-gh][3]benzooxepin-5beta,7beta,9beta,12beta-tetraol 9-acetate 7,12-bis[(E)-2-methyl-2-butenoate].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102043D          

 98103  0  0  0  0            999 V2000
    3.6061   -0.1052    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -0.7660    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102043D          

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 12 11  1  0  0  0  0
 28 30  2  0  0  0  0
 32 33  1  0  0  0  0
  3  2  2  0  0  0  0
 15 17  1  0  0  0  0
  2  1  1  0  0  0  0
 33 35  1  0  0  0  0
  3  4  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  6  0  0  0
 17 67  1  6  0  0  0
 14 63  1  1  0  0  0
  9 57  1  6  0  0  0
  8 56  1  1  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
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 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 31 81  1  1  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  6  0  0  0
 36 86  1  1  0  0  0
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 37 87  1  0  0  0  0
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  2 52  1  0  0  0  0
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  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]2([H])C(=C(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C2([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-29,31-33,40H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,29-,31-,32+,33-,36-,37+,38-/m1/s1

> <INCHI_KEY>
UPZMYLVIPVHHPK-UVXDKBHYSA-N

> <FORMULA>
C38H50O10

> <MOLECULAR_WEIGHT>
666.808

> <EXACT_MASS>
666.34039781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.12766795923619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.315522184666665

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.447704149281883

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8439235663204574

> <JCHEM_POLAR_SURFACE_AREA>
130.73000000000002

> <JCHEM_REFRACTIVITY>
176.55099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    3.6061   -0.1052    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -0.7660    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -1.5994    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -2.0227    4.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.2176    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.2302    2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1983   -1.9811    0.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7159   -2.2300   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435   -3.0907   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.4864   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3887   -2.9267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0988   -2.0611   -4.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3081    0.1449   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5042    1.3904   -2.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4451    3.3217   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    4.0710   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    3.7599   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    2.7618    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    5.0327   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    5.7284    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.0330   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.1671   -3.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5110    0.8446   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7467    1.0978   -4.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.4059   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4 54  1  0
  4 55  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.606  -0.105   2.534  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.351  -0.766   2.061  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.550  -1.599   2.756  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.747  -2.023   4.182  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.348  -2.218   2.112  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.183  -3.230   2.543  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.072  -1.474   1.060  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.198  -1.981   0.296  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.716  -2.230  -1.141  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.444  -3.091  -1.240  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.390  -2.486  -2.171  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.618  -1.389  -2.927  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.099  -2.061  -4.117  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.254  -0.942  -1.766  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.308   0.145  -1.965  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.395  -0.213  -3.004  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.504   1.390  -2.529  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.284   1.974  -1.468  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.445   3.322  -1.499  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.011   4.071  -2.350  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.306   3.760  -0.355  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.583   2.762   0.728  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.751   5.033  -0.391  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.628   5.728   0.600  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.466   1.033  -3.698  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.418  -0.167  -3.429  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.395   0.219  -2.439  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.511   0.845  -2.906  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.411   1.216  -1.768  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.747   1.098  -4.078  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.928   0.406  -0.501  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.022   1.508  -0.530  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.109   2.392   0.717  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.934   3.171   0.860  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.401   1.697   1.910  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.390   0.803   2.347  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.496   0.651   3.866  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.314  -0.615   4.106  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.741  -0.358   4.486  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.371  -0.710   5.716  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.676  -0.286   5.627  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.900   0.304   4.428  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.730   0.258   3.742  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.169  -1.362   2.799  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.557  -2.807   2.810  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.668  -0.580   1.814  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.365  -0.914   0.334  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.657  -1.535  -0.257  0.00  0.00           C+0
HETATM   49  H   UNK     0       4.409  -0.289   1.813  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.953  -0.467   3.504  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.454   0.976   2.604  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.109  -0.544   1.022  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.066  -3.069   4.228  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.489  -1.420   4.710  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.810  -1.921   4.742  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.526  -2.944   0.698  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.514  -2.715  -1.710  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.215  -2.093  -1.567  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.791  -3.270  -2.821  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.769  -2.869  -3.807  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.678  -1.361  -4.720  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.640  -2.507  -4.795  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.458  -0.504  -1.045  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.601  -1.284  -3.053  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.120   0.092  -4.017  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.341   0.299  -2.804  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.228   2.128  -2.897  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.653   2.324   1.101  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.216   1.955   0.346  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.090   3.195   1.593  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.462   5.664  -1.233  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.008   5.075   1.387  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.493   6.156   0.083  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.076   6.547   1.072  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.077   1.917  -3.919  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.120   0.828  -4.600  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.936  -0.442  -4.356  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.400   0.433  -1.004  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.087   2.167  -1.339  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.436   1.310  -2.135  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.086   0.821   0.064  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.003   1.059  -0.709  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.832   2.184  -1.370  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.937   3.092   0.554  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.207   3.958   1.360  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.381   1.164   2.123  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.488   0.497   4.276  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.917   1.538   4.353  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.833  -1.186   4.911  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.925  -1.214   6.562  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.525  -0.328   6.294  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.753   0.694   2.753  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.645  -2.909   2.853  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.132  -3.303   3.689  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.199  -3.363   1.945  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.844  -2.543   0.122  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.544  -0.938  -0.015  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.628  -1.645  -1.336  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   53   54   55                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   47   56                                             
CONECT    9   10   14    8   57                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   58   59                                             
CONECT   12   13   26   14   11                                             
CONECT   13   12   60   61   62                                             
CONECT   14   15    9   12   63                                             
CONECT   15   14   16   31   17                                             
CONECT   16   15   64   65   66                                             
CONECT   17   25   18   15   67                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   23   22                                                  
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   71                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   26   17   75   76                                             
CONECT   26   25   12   27   77                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28                                                            
CONECT   31   15   47   32   81                                             
CONECT   32   31   33   82   83                                             
CONECT   33   34   32   35   84                                             
CONECT   34   33   85                                                       
CONECT   35   36   33                                                       
CONECT   36   35   46   37   86                                             
CONECT   37   38   36   87   88                                             
CONECT   38   44   37   39   89                                             
CONECT   39   43   40   38                                                  
CONECT   40   41   39   90                                                  
CONECT   41   42   40   91                                                  
CONECT   42   43   41                                                       
CONECT   43   39   42   92                                                  
CONECT   44   46   38   45                                                  
CONECT   45   44   93   94   95                                             
CONECT   46   36   44   47                                                  
CONECT   47   48    8   31   46                                             
CONECT   48   47   96   97   98                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   43                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   48                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  206    0
END

RDKit          3D

98103  0  0  0  0  0  0  0  0999 V2000
    3.6061   -0.1052    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -0.7660    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -1.5994    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -2.0227    4.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.2176    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.2302    2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.4743    1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.9811    0.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7159   -2.2300   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435   -3.0907   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.4864   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3887   -2.9267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0988   -2.0611   -4.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.9419   -1.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3081    0.1449   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3950   -0.2129   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    1.3904   -2.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2838    1.9742   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    3.3217   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    4.0710   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    3.7599   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    2.7618    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    5.0327   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    5.7284    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.0330   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.1671   -3.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3954    0.2194   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.8446   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    1.2164   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    1.0978   -4.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.4059   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0221    1.5080   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    2.3919    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9338    3.1706    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.6972    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.8031    2.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4959    0.6510    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.6151    4.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7413   -0.3581    4.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.7098    5.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756   -0.2864    5.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    0.3041    4.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303    0.2576    3.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -1.3624    2.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -2.8067    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -0.5797    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.9140    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6568   -1.5347   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -0.2894    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.4671    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.9760    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.5436    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -3.0691    4.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.4201    4.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -1.9213    4.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.9437    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -2.7149   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -2.0934   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -3.2698   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.8686   -3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.3605   -4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -2.5070   -4.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -0.5037   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -1.2835   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.0915   -4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.2985   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.1285   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.3235    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.9552    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    3.1945    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    5.6642   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    5.0747    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    6.1563    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    6.5468    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    1.9167   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    0.8276   -4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -0.4419   -4.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.4329   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    2.1666   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    1.3102   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7529    0.6940    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1321   -3.3031    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8443   -2.5427    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.9381   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.6448   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2a-(3-Furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-GH][3]benzooxepin-5b,7b,9b,12b-tetraol 9-acetate 7,12-bis[(e)-2-methyl-2-butenoate]	Generator
2a-(3-Furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-GH][3]benzooxepin-5b,7b,9b,12b-tetraol 9-acetic acid 7,12-bis[(e)-2-methyl-2-butenoic acid]	Generator
2alpha-(3-Furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-GH][3]benzooxepin-5beta,7beta,9beta,12beta-tetraol 9-acetic acid 7,12-bis[(e)-2-methyl-2-butenoic acid]	Generator
2Α-(3-furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-GH][3]benzooxepin-5β,7β,9β,12β-tetraol 9-acetate 7,12-bis[(e)-2-methyl-2-butenoate]	Generator
2Α-(3-furanyl)-3,3abeta,6,6abeta,6b,7,8,9,9a,10,11aalpha,11bbeta,12,12a-tetradecahydro-1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopenta[a]isobenzofuro[7,1-GH][3]benzooxepin-5β,7β,9β,12β-tetraol 9-acetic acid 7,12-bis[(e)-2-methyl-2-butenoic acid]	Generator

Chemical Formula

C₃₈H₅₀O₁₀

Average Mass

666.8080 Da

Monoisotopic Mass

666.34040 Da

IUPAC Name

(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@]2([H])C(=C(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C2([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C38H50O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-29,31-33,40H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,29-,31-,32+,33-,36-,37+,38-/m1/s1

InChI Key

UPZMYLVIPVHHPK-UVXDKBHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach var. toosendan	JEOL database	Su, S., et al, Phytochem. Lett. 6, 418 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.11	ALOGPS
logP	5.32	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	176.55 m³·mol⁻¹	ChemAxon
Polarizability	71.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102138415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, S., et al. (2013). Su, S., et al, Phytochem. Lett. 6, 418 (2013). Phytochem..

Showing NP-Card for 12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B (NP0042408)

MOL for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

3D MOL for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

3D SDF for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

3D-SDF for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

PDB for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

3D PDB for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

SMILES for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

INCHI for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

Structure for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)

3D Structure for NP0042408 (12alpha-1-O-tigloyl-1-O-deacetyl-nimbolinin B)